methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate

C29H32N2O5 — CID 10553023

IUPACmethyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)CC[C@@]1(C(C)=O)CC(C(=O)OC)=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@H]13
InChIInChI=1S/C29H32N2O5/c1-19(32)28(14-13-24(33)35-2)17-21(26(34)36-3)25-29(22-11-7-8-12-23(22)30-25)15-16-31(27(28)29)18-20-9-5-4-6-10-20/h4-12,27,30H,13-18H2,1-3H3/t27-,28+,29-/m1/s1
InChIKeyHDOUWTSOKZTOJC-SSBOKUKZSA-N
MW488.58 g/mol
LogP3.98
Rot. Bonds7

About methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 10553023) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID10553023
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Namemethyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)CC[C@@]1(C(C)=O)CC(C(=O)OC)=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@H]13
InChIInChI=1S/C29H32N2O5/c1-19(32)28(14-13-24(33)35-2)17-21(26(34)36-3)25-29(22-11-7-8-12-23(22)30-25)15-16-31(27(28)29)18-20-9-5-4-6-10-20/h4-12,27,30H,13-18H2,1-3H3/t27-,28+,29-/m1/s1
InChIKeyHDOUWTSOKZTOJC-SSBOKUKZSA-N
XLogP3.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate with MolForge

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Related Compounds

methyl (12R,19R)-12-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11484957
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10874765
methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 162847858
methyl 12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 85313827
methyl (1R,12R,16R,17R,22R)-17-hydroxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
CID 132566485
methyl (3aS,4S,11bS)-3-benzyl-4-[(2S)-3-bromo-2-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 25034167
methyl (1S,12R,19R)-12-ethyl-15-sulfanylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10619049
methyl (3aR,4S,11bS)-3-benzyl-4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 11827719
5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate
CID 11796983

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate (CID 10553023) is methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)CC[C@@]1(C(C)=O)CC(C(=O)OC)=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@H]13.
What is the InChIKey of methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is HDOUWTSOKZTOJC-SSBOKUKZSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-19(32)28(14-13-24(33)35-2)17-21(26(34)36-3)25-29(22-11-7-8-12-23(22)30-25)15-16-31(27(28)29)18-20-9-5-4-6-10-20/h4-12,27,30H,13-18H2,1-3H3/t27-,28+,29-/m1/s1.
What are the key properties of methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 10553023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).